metolachlor_CONF83_octanol

Title:	metolachlor_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367363
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF83_octanol
Cl	1.024980	2.663248	2.509583
O	-3.605951	-0.928812	-0.635481
O	-1.030678	2.235467	0.494510
N	-0.205846	0.313300	-0.361847
C	-1.459581	-0.042396	-1.051273
C	0.935895	-0.502574	-0.630411
C	1.050405	-1.740227	0.022519
C	-2.684992	0.012771	-0.134291
C	1.900498	-0.074724	-1.549194
C	-1.668962	0.736470	-2.341960
C	0.055176	-2.211589	1.049643
C	-0.110401	1.448966	0.364320
C	2.153493	-2.536819	-0.257164
C	2.995216	-0.903883	-1.793996
C	1.842829	1.242162	-2.268528
C	3.123365	-2.123404	-1.158220
C	0.284807	-1.606429	2.432530
C	1.238731	1.707380	1.023000
C	-4.838112	-0.885229	0.037084
H	-1.333430	-1.094283	-1.317488
H	-2.406883	-0.233563	0.900167
H	-3.133532	1.011977	-0.124374
H	-0.874648	0.535496	-3.060715
H	-1.718574	1.811378	-2.168205
H	-2.607855	0.429346	-2.804529
H	-0.968940	-2.014276	0.731191
H	0.135920	-3.297631	1.127116
H	2.254150	-3.493495	0.241618
H	3.750864	-0.581204	-2.500578
H	0.905738	1.776825	-2.140592
H	2.644596	1.901066	-1.929044
H	1.989778	1.097678	-3.339506
H	3.977076	-2.756461	-1.364143
H	1.304665	-1.783778	2.776748
H	-0.392191	-2.056125	3.160133
H	0.109009	-0.531058	2.452220
H	1.770516	0.798416	1.289870
H	1.871549	2.285337	0.348323
H	-5.491085	-1.637506	-0.406179
H	-5.326953	0.092345	-0.055803
H	-4.735335	-1.108532	1.106342

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.780253
O2	C8	1.409232
O2	C19	1.404444
O3	C12	1.217556
N4	C12	1.351357
N4	C5	1.474340
N4	C6	1.428758
C5	C8	1.531513
C5	H20	1.092360
C5	C10	1.521955
C6	C9	1.399170
C6	C7	1.404000
C7	C13	1.389095
C7	C11	1.505871
C8	H22	1.095308
C8	H21	1.099149
C9	C15	1.501651
C9	C14	1.394934
C10	H23	1.089924
C10	H24	1.089991
C10	H25	1.090787
C11	H26	1.090485
C11	C17	1.526868
C11	H27	1.091792
C12	C18	1.523415
C13	C16	1.386891
C13	H28	1.083579
C14	C16	1.381255
C14	H29	1.083690
C15	H32	1.090625
C15	H30	1.086449
C15	H31	1.091895
C16	H33	1.082584
C17	H36	1.089824
C17	H34	1.090894
C17	H35	1.090852
C18	H37	1.086384
C18	H38	1.090725
C19	H39	1.090310
C19	H41	1.097151
C19	H40	1.096925

Solvation input


CPCM Dielectric	-0.02607008Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35654647	Eh
Nuclear Repulsion	1693.16321261	Eh
Electronic Energy	-2943.51975908	Eh
One Electron Energy	-5073.74672967	Eh
Two Electron Energy	2130.22697059	Eh
Potential Energy	-2496.37634323	Eh
Kinetic Energy	1246.01979676	Eh
Virial Ratio	2.00348048
Dispersion correction	-0.023767739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.80923	10.82343	1.01421
y	-13.28232	11.64965	-1.63268
z	-9.96971	9.01485	-0.95486
μ [Debye]			5.45511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35654647	Eh
Final Single Point Energy	-1250.38031421
CPCM Dielectric	-0.02607008	Eh
Nuclear Repulsion	1693.16321261	Eh
Dispersion correction	-0.023767739	Eh

Report data

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